(2-ethyl-2-adamantyl) tricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate

C23H32O2 — CID 18008735

IUPAC(2-ethyl-2-adamantyl) tricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate
SMILESCCC1(OC(=O)C2CC3C4C=CC(C4)C3C2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C23H32O2/c1-2-23(18-6-13-5-14(8-18)9-19(23)7-13)25-22(24)17-11-20-15-3-4-16(10-15)21(20)12-17/h3-4,13-21H,2,5-12H2,1H3
InChIKeyDFAPHKDOVLRLTB-UHFFFAOYSA-N
MW340.51 g/mol
LogP4.98
Rot. Bonds3

About (2-ethyl-2-adamantyl) tricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate

(2-ethyl-2-adamantyl) tricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate (PubChem CID 18008735) has the molecular formula C23H32O2 and a molecular weight of 340.51 g/mol. Its IUPAC name is (2-ethyl-2-adamantyl) tricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate.

Molecular Properties

Compound Name(2-ethyl-2-adamantyl) tricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate
PubChem CID18008735
Molecular FormulaC23H32O2
Molecular Weight340.51 g/mol
Exact Mass340.24
IUPAC Name(2-ethyl-2-adamantyl) tricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate
SMILESCCC1(OC(=O)C2CC3C4C=CC(C4)C3C2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C23H32O2/c1-2-23(18-6-13-5-14(8-18)9-19(23)7-13)25-22(24)17-11-20-15-3-4-16(10-15)21(20)12-17/h3-4,13-21H,2,5-12H2,1H3
InChIKeyDFAPHKDOVLRLTB-UHFFFAOYSA-N
XLogP4.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-adamantyl) tricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate?
The IUPAC name of (2-ethyl-2-adamantyl) tricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate (CID 18008735) is (2-ethyl-2-adamantyl) tricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate.
What is the SMILES notation for (2-ethyl-2-adamantyl) tricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate?
The canonical SMILES for (2-ethyl-2-adamantyl) tricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate is CCC1(OC(=O)C2CC3C4C=CC(C4)C3C2)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-ethyl-2-adamantyl) tricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate?
The InChIKey is DFAPHKDOVLRLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O2/c1-2-23(18-6-13-5-14(8-18)9-19(23)7-13)25-22(24)17-11-20-15-3-4-16(10-15)21(20)12-17/h3-4,13-21H,2,5-12H2,1H3.
What are the key properties of (2-ethyl-2-adamantyl) tricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate?
(2-ethyl-2-adamantyl) tricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate has a molecular weight of 340.51 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-adamantyl) tricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate is sourced from PubChem (CID 18008735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).